REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3coo_1_A DATA FIRST_RESID 39 DATA SEQUENCE KSEGYcSRIL RAQGTXXXXY TEFSLRVEGD PDFYKPGTSY RVTLSAAPPS DATA SEQUENCE YFRGFTLIAL RENREGDKEE DHAGTFQIID EEETQFMSNc PVAVTESTPR DATA SEQUENCE RRTRIQVFWI APPAGTGcVI LKASIVQKRI IYFQDEGSLT KKLcEQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 39 K HA 0.000 nan 4.320 nan 0.000 0.191 39 K C 0.000 176.584 176.600 -0.027 0.000 0.988 39 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 39 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 40 S N 1.214 116.896 115.700 -0.029 0.000 2.787 40 S HA 0.141 4.611 4.470 0.000 0.000 0.255 40 S C -0.353 174.234 174.600 -0.021 0.000 1.051 40 S CA 0.199 58.388 58.200 -0.019 0.000 1.124 40 S CB -0.085 63.107 63.200 -0.014 0.000 1.104 40 S HN 0.622 nan 8.310 nan 0.000 0.623 41 E N 0.752 120.930 120.200 -0.036 0.000 3.843 41 E HA 0.406 4.756 4.350 0.000 0.000 0.189 41 E C 0.652 177.213 176.600 -0.066 0.000 1.013 41 E CA -0.811 55.565 56.400 -0.040 0.000 1.395 41 E CB 0.125 29.799 29.700 -0.043 0.000 1.136 41 E HN 0.315 nan 8.360 nan 0.000 0.444 42 G N 0.777 109.541 108.800 -0.061 0.000 2.716 42 G HA2 0.017 3.977 3.960 0.000 0.000 0.251 42 G HA3 0.017 3.977 3.960 0.000 0.000 0.251 42 G C -0.403 174.474 174.900 -0.039 0.000 1.224 42 G CA -0.386 44.657 45.100 -0.095 0.000 0.891 42 G HN 0.192 nan 8.290 nan 0.000 0.561 43 Y N -1.112 119.174 120.300 -0.023 0.000 2.712 43 Y HA 0.153 4.703 4.550 -0.000 0.000 0.333 43 Y C 1.706 177.584 175.900 -0.037 0.000 1.225 43 Y CA 0.148 58.226 58.100 -0.036 0.000 1.499 43 Y CB 0.059 38.485 38.460 -0.055 0.000 1.288 43 Y HN 0.645 nan 8.280 nan 0.000 0.575 44 c N 0.238 118.928 118.600 0.151 0.000 4.593 44 c HA -0.280 4.290 4.570 0.000 0.000 0.263 44 c C 2.154 176.291 174.090 0.078 0.000 1.378 44 c CA 0.692 57.068 56.329 0.079 0.000 1.666 44 c CB -2.674 39.852 42.510 0.028 0.000 1.603 44 c HN 0.993 nan 8.230 nan 0.000 0.704 45 S N 0.541 116.279 115.700 0.063 0.000 2.465 45 S HA -0.131 4.339 4.470 0.000 0.000 0.241 45 S C 1.209 175.819 174.600 0.016 0.000 1.000 45 S CA 1.537 59.758 58.200 0.035 0.000 0.964 45 S CB -0.310 62.902 63.200 0.020 0.000 0.763 45 S HN 0.826 nan 8.310 nan 0.000 0.512 46 R N 0.255 120.767 120.500 0.019 0.000 2.466 46 R HA 0.381 4.721 4.340 0.000 0.000 0.279 46 R C -0.660 175.632 176.300 -0.014 0.000 0.976 46 R CA -0.142 55.946 56.100 -0.019 0.000 1.081 46 R CB 0.285 30.578 30.300 -0.012 0.000 1.215 46 R HN 0.364 nan 8.270 nan 0.000 0.546 47 I N 2.178 122.776 120.570 0.047 0.000 2.354 47 I HA 0.351 4.521 4.170 0.000 0.000 0.286 47 I C -0.259 175.901 176.117 0.072 0.000 1.007 47 I CA -0.419 60.965 61.300 0.139 0.000 1.167 47 I CB 1.086 39.195 38.000 0.182 0.000 1.320 47 I HN 0.028 nan 8.210 nan 0.000 0.458 48 L N 5.632 126.893 121.223 0.062 0.000 2.359 48 L HA 0.576 4.916 4.340 0.000 0.000 0.256 48 L C 0.020 176.991 176.870 0.167 0.000 1.026 48 L CA -1.049 53.801 54.840 0.017 0.000 0.828 48 L CB 2.572 44.519 42.059 -0.187 0.000 1.406 48 L HN 0.416 nan 8.230 nan 0.000 0.413 49 R N 0.680 121.282 120.500 0.170 0.000 2.312 49 R HA 0.578 4.918 4.340 0.000 0.000 0.311 49 R C -0.263 176.205 176.300 0.281 0.000 1.004 49 R CA -0.530 55.693 56.100 0.205 0.000 0.902 49 R CB 1.634 32.003 30.300 0.115 0.000 1.073 49 R HN 0.700 nan 8.270 nan 0.000 0.457 50 A N 3.556 126.541 122.820 0.274 0.000 2.520 50 A HA 0.044 4.365 4.320 0.000 0.000 0.245 50 A C -0.198 177.434 177.584 0.081 0.000 1.072 50 A CA 0.088 52.225 52.037 0.166 0.000 0.761 50 A CB 0.261 19.311 19.000 0.084 0.000 1.004 50 A HN 0.661 nan 8.150 nan 0.000 0.499 51 Q N 1.418 121.236 119.800 0.030 0.000 2.274 51 Q HA 0.573 4.913 4.340 0.000 0.000 0.260 51 Q C 0.482 176.467 176.000 -0.025 0.000 0.974 51 Q CA -0.076 55.735 55.803 0.012 0.000 0.876 51 Q CB 1.773 30.523 28.738 0.019 0.000 1.297 51 Q HN 1.675 nan 8.270 nan 0.000 0.446 52 G N 0.962 109.752 108.800 -0.016 0.000 2.888 52 G HA2 -0.231 3.729 3.960 0.000 0.000 0.441 52 G HA3 -0.231 3.729 3.960 0.000 0.000 0.441 52 G C -0.492 174.389 174.900 -0.031 0.000 1.461 52 G CA -0.107 44.977 45.100 -0.027 0.000 0.897 52 G HN 0.641 nan 8.290 nan 0.000 0.547 59 T N 0.385 114.744 114.554 -0.324 0.000 2.778 59 T HA -0.155 4.195 4.350 0.000 0.000 0.269 59 T C 0.929 175.497 174.700 -0.222 0.000 1.050 59 T CA 2.718 64.607 62.100 -0.352 0.000 1.137 59 T CB -0.072 68.492 68.868 -0.507 0.000 0.860 59 T HN 0.559 nan 8.240 nan 0.000 0.468 60 E N -0.090 119.937 120.200 -0.287 0.000 2.268 60 E HA 0.081 4.431 4.350 0.000 0.000 0.195 60 E C -0.056 176.228 176.600 -0.527 0.000 0.995 60 E CA 0.498 56.617 56.400 -0.467 0.000 0.836 60 E CB -0.120 29.156 29.700 -0.706 0.000 0.763 60 E HN 0.551 nan 8.360 nan 0.000 0.491 61 F N 0.360 120.288 119.950 -0.037 0.000 2.420 61 F HA 0.471 4.998 4.527 -0.000 0.000 0.342 61 F C 0.220 175.975 175.800 -0.074 0.000 1.113 61 F CA -0.816 57.148 58.000 -0.060 0.000 1.059 61 F CB 1.683 40.625 39.000 -0.097 0.000 1.128 61 F HN -0.360 nan 8.300 nan 0.000 0.475 62 S N 3.063 118.811 115.700 0.081 0.000 2.536 62 S HA 0.635 5.105 4.470 0.000 0.000 0.287 62 S C -1.519 173.076 174.600 -0.009 0.000 1.101 62 S CA -0.577 57.634 58.200 0.018 0.000 0.950 62 S CB 1.951 65.149 63.200 -0.003 0.000 1.056 62 S HN 0.505 nan 8.310 nan 0.000 0.481 63 L N 3.803 125.014 121.223 -0.020 0.000 2.296 63 L HA 0.659 4.999 4.340 0.000 0.000 0.286 63 L C -0.563 176.293 176.870 -0.025 0.000 1.023 63 L CA 0.086 54.905 54.840 -0.035 0.000 0.812 63 L CB 0.646 42.683 42.059 -0.036 0.000 1.223 63 L HN 0.635 nan 8.230 nan 0.000 0.421 64 R N 3.585 124.076 120.500 -0.015 0.000 2.725 64 R HA 0.692 5.032 4.340 0.000 0.000 0.277 64 R C -1.563 174.751 176.300 0.023 0.000 0.987 64 R CA -1.044 55.056 56.100 -0.001 0.000 0.901 64 R CB 2.398 32.703 30.300 0.009 0.000 1.207 64 R HN 0.407 nan 8.270 nan 0.000 0.463 65 V N 1.977 121.908 119.914 0.028 0.000 2.370 65 V HA 0.122 4.242 4.120 0.000 0.000 0.279 65 V C 0.340 176.508 176.094 0.123 0.000 1.029 65 V CA -0.676 61.675 62.300 0.085 0.000 0.870 65 V CB 1.224 33.066 31.823 0.032 0.000 0.984 65 V HN 0.750 nan 8.190 nan 0.000 0.451 66 E N 4.018 124.319 120.200 0.169 0.000 2.529 66 E HA 0.231 4.581 4.350 0.000 0.000 0.259 66 E C 1.285 177.989 176.600 0.174 0.000 0.966 66 E CA 1.053 57.546 56.400 0.156 0.000 0.937 66 E CB 0.177 29.977 29.700 0.166 0.000 0.923 66 E HN 1.070 nan 8.360 nan 0.000 0.468 67 G N 4.246 113.121 108.800 0.125 0.000 2.199 67 G HA2 -0.321 3.640 3.960 0.000 0.000 0.254 67 G HA3 -0.321 3.640 3.960 0.000 0.000 0.254 67 G C -0.025 174.936 174.900 0.102 0.000 0.982 67 G CA 0.040 45.212 45.100 0.119 0.000 0.632 67 G HN 0.830 nan 8.290 nan 0.000 0.529 68 D N 0.556 121.008 120.400 0.087 0.000 2.802 68 D HA -0.125 4.515 4.640 0.000 0.000 0.229 68 D C -1.337 174.991 176.300 0.045 0.000 1.203 68 D CA 1.463 55.491 54.000 0.047 0.000 0.712 68 D CB -0.819 39.996 40.800 0.026 0.000 0.973 68 D HN 0.634 nan 8.370 nan 0.000 0.407 69 P HA 0.057 nan 4.420 nan 0.000 0.269 69 P C 0.743 178.038 177.300 -0.009 0.000 1.209 69 P CA -0.169 62.981 63.100 0.083 0.000 0.776 69 P CB 1.029 32.802 31.700 0.122 0.000 0.876 70 D N 1.240 121.645 120.400 0.008 0.000 2.084 70 D HA -0.020 4.620 4.640 0.000 0.000 0.196 70 D C 0.589 176.616 176.300 -0.456 0.000 0.985 70 D CA 1.591 55.465 54.000 -0.209 0.000 0.826 70 D CB -0.233 40.545 40.800 -0.037 0.000 0.978 70 D HN 0.374 nan 8.370 nan 0.000 0.456 71 F N -1.224 118.730 119.950 0.006 0.000 2.631 71 F HA 0.355 4.882 4.527 0.000 0.000 0.328 71 F C -0.356 175.466 175.800 0.038 0.000 1.067 71 F CA -1.645 56.344 58.000 -0.020 0.000 0.969 71 F CB 1.233 40.193 39.000 -0.066 0.000 1.332 71 F HN -0.201 nan 8.300 nan 0.000 0.490 72 Y N -0.504 119.938 120.300 0.236 0.000 2.387 72 Y HA 0.691 5.241 4.550 0.000 0.000 0.336 72 Y C -1.138 174.918 175.900 0.259 0.000 1.067 72 Y CA -1.390 56.833 58.100 0.206 0.000 1.114 72 Y CB 0.929 39.504 38.460 0.191 0.000 1.208 72 Y HN 0.382 nan 8.280 nan 0.000 0.458 73 K N 5.454 126.180 120.400 0.543 0.000 2.240 73 K HA 0.355 4.675 4.320 0.000 0.000 0.271 73 K C -2.791 174.028 176.600 0.365 0.000 1.018 73 K CA -1.910 54.569 56.287 0.320 0.000 0.874 73 K CB 1.209 33.838 32.500 0.214 0.000 1.098 73 K HN 0.450 nan 8.250 nan 0.000 0.458 74 P HA -0.087 nan 4.420 nan 0.000 0.262 74 P C 0.735 178.071 177.300 0.059 0.000 1.182 74 P CA 0.970 64.191 63.100 0.201 0.000 0.761 74 P CB 0.614 32.404 31.700 0.150 0.000 0.795 75 G N 1.722 110.500 108.800 -0.036 0.000 2.234 75 G HA2 -0.234 3.727 3.960 0.000 0.000 0.235 75 G HA3 -0.234 3.727 3.960 0.000 0.000 0.235 75 G C 0.433 175.268 174.900 -0.109 0.000 0.997 75 G CA 0.226 45.277 45.100 -0.083 0.000 0.623 75 G HN 0.828 nan 8.290 nan 0.000 0.514 76 T N -0.151 114.355 114.554 -0.080 0.000 2.919 76 T HA 0.530 4.880 4.350 0.000 0.000 0.302 76 T C 0.529 175.044 174.700 -0.309 0.000 1.031 76 T CA 0.994 62.967 62.100 -0.211 0.000 1.127 76 T CB 1.476 70.168 68.868 -0.294 0.000 0.952 76 T HN 1.134 nan 8.240 nan 0.000 0.540 77 S N 3.644 119.138 115.700 -0.344 0.000 2.439 77 S HA 0.408 4.878 4.470 0.000 0.000 0.282 77 S C -1.220 173.218 174.600 -0.270 0.000 1.170 77 S CA -0.710 57.341 58.200 -0.248 0.000 1.054 77 S CB -0.522 62.489 63.200 -0.315 0.000 0.956 77 S HN 0.633 nan 8.310 nan 0.000 0.490 78 Y N 3.038 123.477 120.300 0.231 0.000 2.387 78 Y HA 0.468 5.018 4.550 0.000 0.000 0.336 78 Y C 0.705 176.861 175.900 0.426 0.000 1.067 78 Y CA -0.884 57.406 58.100 0.317 0.000 1.114 78 Y CB 1.034 39.727 38.460 0.388 0.000 1.208 78 Y HN 0.537 nan 8.280 nan 0.000 0.458 79 R N 2.520 123.319 120.500 0.498 0.000 2.221 79 R HA 0.535 4.875 4.340 0.000 0.000 0.327 79 R C -1.421 175.045 176.300 0.277 0.000 1.033 79 R CA -0.528 55.805 56.100 0.389 0.000 0.887 79 R CB 0.766 31.249 30.300 0.305 0.000 1.057 79 R HN 0.600 nan 8.270 nan 0.000 0.455 80 V N 3.811 123.859 119.914 0.223 0.000 2.409 80 V HA 0.512 4.632 4.120 0.000 0.000 0.291 80 V C -0.763 175.361 176.094 0.051 0.000 1.020 80 V CA -0.209 62.184 62.300 0.154 0.000 0.848 80 V CB 1.718 33.659 31.823 0.198 0.000 0.990 80 V HN 0.876 nan 8.190 nan 0.000 0.430 81 T N 6.443 121.007 114.554 0.018 0.000 2.841 81 T HA 0.643 4.993 4.350 0.000 0.000 0.283 81 T C -1.031 173.635 174.700 -0.057 0.000 1.000 81 T CA -0.623 61.459 62.100 -0.030 0.000 0.977 81 T CB 1.335 70.195 68.868 -0.013 0.000 0.979 81 T HN 1.039 nan 8.240 nan 0.000 0.446 82 L N 5.064 126.214 121.223 -0.122 0.000 2.272 82 L HA 0.775 5.115 4.340 0.000 0.000 0.289 82 L C -0.261 176.589 176.870 -0.034 0.000 1.032 82 L CA 0.194 54.932 54.840 -0.170 0.000 0.810 82 L CB 1.306 43.109 42.059 -0.426 0.000 1.205 82 L HN 0.903 nan 8.230 nan 0.000 0.422 83 S N 3.645 119.370 115.700 0.043 0.000 2.570 83 S HA 0.958 5.428 4.470 0.000 0.000 0.286 83 S C -0.655 174.091 174.600 0.243 0.000 1.099 83 S CA -0.507 57.803 58.200 0.184 0.000 0.913 83 S CB 1.660 64.918 63.200 0.096 0.000 1.085 83 S HN 0.988 nan 8.310 nan 0.000 0.480 84 A N 1.095 124.111 122.820 0.326 0.000 2.304 84 A HA 0.843 5.163 4.320 0.000 0.000 0.323 84 A C 0.283 177.868 177.584 0.002 0.000 1.195 84 A CA -0.607 51.531 52.037 0.168 0.000 0.826 84 A CB 0.435 19.661 19.000 0.378 0.000 1.184 84 A HN 1.571 nan 8.150 nan 0.000 0.496 85 A N 4.237 126.977 122.820 -0.133 0.000 2.409 85 A HA 0.629 4.949 4.320 0.000 0.000 0.262 85 A C -2.428 175.107 177.584 -0.082 0.000 1.113 85 A CA -1.323 50.656 52.037 -0.096 0.000 0.790 85 A CB -0.464 18.462 19.000 -0.123 0.000 1.046 85 A HN 0.593 nan 8.150 nan 0.000 0.496 86 P HA 0.128 nan 4.420 nan 0.000 0.266 86 P C -1.898 175.384 177.300 -0.031 0.000 1.195 86 P CA -0.505 62.584 63.100 -0.017 0.000 0.768 86 P CB 0.113 31.807 31.700 -0.009 0.000 0.838 87 P HA 0.153 nan 4.420 nan 0.000 0.254 87 P C -0.099 177.242 177.300 0.068 0.000 1.494 87 P CA 0.084 63.200 63.100 0.026 0.000 0.961 87 P CB 0.417 32.135 31.700 0.030 0.000 1.493 88 S N 0.793 116.501 115.700 0.013 0.000 2.589 88 S HA 0.420 4.890 4.470 0.000 0.000 0.265 88 S C -0.291 174.420 174.600 0.184 0.000 1.342 88 S CA 0.044 58.249 58.200 0.007 0.000 1.005 88 S CB 0.024 63.072 63.200 -0.252 0.000 0.909 88 S HN 0.381 nan 8.310 nan 0.000 0.555 89 Y N -0.425 119.991 120.300 0.194 0.000 2.656 89 Y HA 0.726 5.275 4.550 -0.000 0.000 0.334 89 Y C -1.304 174.859 175.900 0.438 0.000 1.179 89 Y CA -1.878 56.342 58.100 0.200 0.000 1.050 89 Y CB 0.587 39.064 38.460 0.028 0.000 1.308 89 Y HN 0.562 nan 8.280 nan 0.000 0.456 90 F N -0.356 119.782 119.950 0.313 0.000 2.603 90 F HA 0.854 5.381 4.527 -0.000 0.000 0.317 90 F C 0.084 176.033 175.800 0.249 0.000 1.066 90 F CA -1.373 56.697 58.000 0.116 0.000 0.941 90 F CB 1.902 40.865 39.000 -0.062 0.000 1.291 90 F HN 0.589 nan 8.300 nan 0.000 0.472 91 R N 1.019 121.705 120.500 0.310 0.000 1.921 91 R HA 0.423 4.763 4.340 0.000 0.000 0.190 91 R C 0.806 177.294 176.300 0.314 0.000 1.595 91 R CA 0.075 56.307 56.100 0.219 0.000 1.236 91 R CB -0.627 29.781 30.300 0.180 0.000 1.010 91 R HN 0.868 nan 8.270 nan 0.000 0.482 92 G N 0.645 109.584 108.800 0.231 0.000 2.528 92 G HA2 0.473 4.433 3.960 0.000 0.000 0.289 92 G HA3 0.473 4.433 3.960 0.000 0.000 0.289 92 G C -0.649 174.414 174.900 0.272 0.000 1.192 92 G CA -0.350 44.849 45.100 0.167 0.000 0.921 92 G HN 0.299 nan 8.290 nan 0.000 0.512 93 F N -2.406 117.556 119.950 0.020 0.000 2.741 93 F HA 0.740 5.267 4.527 -0.000 0.000 0.311 93 F C -0.756 174.998 175.800 -0.077 0.000 1.149 93 F CA -1.290 56.651 58.000 -0.099 0.000 0.930 93 F CB 1.300 40.199 39.000 -0.170 0.000 1.312 93 F HN 0.503 nan 8.300 nan 0.000 0.450 94 T N 3.106 117.645 114.554 -0.025 0.000 2.881 94 T HA 0.691 5.041 4.350 0.000 0.000 0.290 94 T C -1.573 173.293 174.700 0.277 0.000 1.000 94 T CA -0.467 61.638 62.100 0.008 0.000 0.978 94 T CB 1.708 70.609 68.868 0.055 0.000 0.997 94 T HN 0.549 nan 8.240 nan 0.000 0.443 95 L N 4.274 125.613 121.223 0.192 0.000 2.341 95 L HA 0.734 5.074 4.340 0.000 0.000 0.278 95 L C -0.199 176.643 176.870 -0.046 0.000 1.005 95 L CA -0.828 54.056 54.840 0.074 0.000 0.818 95 L CB 1.377 43.330 42.059 -0.177 0.000 1.259 95 L HN 0.713 nan 8.230 nan 0.000 0.418 96 I N -0.220 120.360 120.570 0.015 0.000 3.174 96 I HA 1.012 5.182 4.170 0.000 0.000 0.313 96 I C -0.950 175.299 176.117 0.219 0.000 1.155 96 I CA -1.058 60.318 61.300 0.126 0.000 0.977 96 I CB 2.523 40.401 38.000 -0.204 0.000 1.248 96 I HN 0.569 nan 8.210 nan 0.000 0.453 97 A N 4.357 127.322 122.820 0.241 0.000 2.357 97 A HA 0.797 5.117 4.320 0.000 0.000 0.295 97 A C -1.109 176.391 177.584 -0.140 0.000 1.121 97 A CA -0.508 51.491 52.037 -0.063 0.000 0.742 97 A CB 1.068 19.937 19.000 -0.218 0.000 1.181 97 A HN 0.684 nan 8.150 nan 0.000 0.454 98 L N 1.919 123.009 121.223 -0.222 0.000 2.334 98 L HA 0.570 4.910 4.340 0.000 0.000 0.273 98 L C 0.356 177.164 176.870 -0.104 0.000 1.013 98 L CA -1.018 53.684 54.840 -0.230 0.000 0.816 98 L CB 1.848 43.736 42.059 -0.285 0.000 1.278 98 L HN 0.792 nan 8.230 nan 0.000 0.431 99 R N 1.062 121.528 120.500 -0.057 0.000 2.623 99 R HA 0.063 4.403 4.340 0.000 0.000 0.271 99 R C 0.029 176.316 176.300 -0.023 0.000 1.043 99 R CA -0.152 55.945 56.100 -0.006 0.000 1.083 99 R CB 0.380 30.689 30.300 0.016 0.000 0.974 99 R HN 0.489 nan 8.270 nan 0.000 0.436 100 E N 1.820 122.020 120.200 0.001 0.000 2.415 100 E HA -0.160 4.190 4.350 0.000 0.000 0.262 100 E C -0.261 176.335 176.600 -0.006 0.000 1.038 100 E CA 0.409 56.804 56.400 -0.007 0.000 0.921 100 E CB 0.264 29.971 29.700 0.012 0.000 0.950 100 E HN 0.630 nan 8.360 nan 0.000 0.438 101 N N 0.770 119.463 118.700 -0.011 0.000 2.800 101 N HA -0.188 4.552 4.740 0.000 0.000 0.250 101 N C -0.900 174.606 175.510 -0.006 0.000 1.078 101 N CA 0.342 53.390 53.050 -0.003 0.000 0.804 101 N CB -0.283 38.207 38.487 0.006 0.000 1.135 101 N HN 0.341 nan 8.380 nan 0.000 0.565 102 R N 0.618 121.105 120.500 -0.022 0.000 2.668 102 R HA 0.243 4.583 4.340 0.000 0.000 0.279 102 R C 1.192 177.471 176.300 -0.037 0.000 0.976 102 R CA -0.490 55.596 56.100 -0.024 0.000 0.978 102 R CB 1.370 31.651 30.300 -0.033 0.000 1.133 102 R HN 0.153 nan 8.270 nan 0.000 0.484 103 E N 0.582 120.773 120.200 -0.016 0.000 2.076 103 E HA -0.026 4.324 4.350 0.000 0.000 0.190 103 E C 0.792 177.369 176.600 -0.038 0.000 0.979 103 E CA 1.793 58.189 56.400 -0.007 0.000 0.807 103 E CB 0.089 29.802 29.700 0.021 0.000 0.761 103 E HN 0.939 nan 8.360 nan 0.000 0.454 104 G N 0.283 109.057 108.800 -0.044 0.000 2.211 104 G HA2 -0.237 3.723 3.960 0.000 0.000 0.201 104 G HA3 -0.237 3.723 3.960 0.000 0.000 0.201 104 G C 0.521 175.515 174.900 0.155 0.000 0.997 104 G CA 0.465 45.519 45.100 -0.076 0.000 0.652 104 G HN 0.441 nan 8.290 nan 0.000 0.500 105 D N 0.507 120.965 120.400 0.098 0.000 2.325 105 D HA 0.187 4.827 4.640 0.000 0.000 0.225 105 D C 0.523 176.882 176.300 0.097 0.000 1.096 105 D CA 0.310 54.368 54.000 0.097 0.000 0.844 105 D CB 0.183 41.014 40.800 0.052 0.000 0.925 105 D HN 0.358 nan 8.370 nan 0.000 0.513 106 K N 0.410 120.885 120.400 0.124 0.000 2.427 106 K HA 0.174 4.494 4.320 0.000 0.000 0.252 106 K C 0.343 177.033 176.600 0.149 0.000 0.931 106 K CA -0.619 55.732 56.287 0.106 0.000 0.793 106 K CB 2.696 35.242 32.500 0.078 0.000 1.211 106 K HN -0.183 nan 8.250 nan 0.000 0.426 107 E N 1.785 122.029 120.200 0.073 0.000 2.130 107 E HA -0.232 4.118 4.350 0.000 0.000 0.196 107 E C 0.585 177.244 176.600 0.098 0.000 0.998 107 E CA 1.888 58.289 56.400 0.001 0.000 0.806 107 E CB 0.272 29.973 29.700 0.003 0.000 0.738 107 E HN 0.540 nan 8.360 nan 0.000 0.459 108 E N 0.409 120.665 120.200 0.094 0.000 2.333 108 E HA -0.159 4.192 4.350 0.000 0.000 0.198 108 E C 1.236 177.899 176.600 0.106 0.000 1.007 108 E CA 1.100 57.550 56.400 0.084 0.000 0.845 108 E CB 0.014 29.747 29.700 0.057 0.000 0.766 108 E HN 0.318 nan 8.360 nan 0.000 0.507 109 D N -0.214 120.278 120.400 0.153 0.000 2.312 109 D HA -0.058 4.582 4.640 0.000 0.000 0.211 109 D C 0.232 176.563 176.300 0.051 0.000 0.964 109 D CA 0.713 54.768 54.000 0.093 0.000 0.877 109 D CB 0.003 40.838 40.800 0.059 0.000 0.924 109 D HN 0.356 nan 8.370 nan 0.000 0.515 110 H N -0.514 118.565 119.070 0.014 0.000 2.483 110 H HA 0.614 5.170 4.556 0.000 0.000 0.338 110 H C -0.299 175.052 175.328 0.038 0.000 1.152 110 H CA -0.626 55.439 56.048 0.027 0.000 1.264 110 H CB 1.787 31.575 29.762 0.043 0.000 1.510 110 H HN -0.092 nan 8.280 nan 0.000 0.530 111 A N 1.140 124.053 122.820 0.155 0.000 2.475 111 A HA 0.618 4.939 4.320 0.000 0.000 0.301 111 A C 0.236 177.920 177.584 0.166 0.000 1.059 111 A CA 0.025 52.133 52.037 0.118 0.000 0.710 111 A CB 1.528 20.587 19.000 0.098 0.000 1.288 111 A HN 0.985 nan 8.150 nan 0.000 0.408 112 G N 0.296 109.067 108.800 -0.050 0.000 2.750 112 G HA2 0.176 4.136 3.960 0.000 0.000 0.228 112 G HA3 0.176 4.136 3.960 0.000 0.000 0.228 112 G C -0.223 174.494 174.900 -0.304 0.000 1.367 112 G CA -0.050 44.818 45.100 -0.387 0.000 0.871 112 G HN 1.731 nan 8.290 nan 0.000 0.560 113 T N 0.841 115.083 114.554 -0.519 0.000 2.890 113 T HA 0.545 4.895 4.350 0.000 0.000 0.295 113 T C -0.250 174.396 174.700 -0.090 0.000 0.993 113 T CA -0.352 61.620 62.100 -0.213 0.000 0.979 113 T CB 0.966 69.741 68.868 -0.155 0.000 0.967 113 T HN 0.538 nan 8.240 nan 0.000 0.441 114 F N 2.343 122.494 119.950 0.334 0.000 2.506 114 F HA 0.455 4.982 4.527 0.000 0.000 0.351 114 F C 0.892 176.974 175.800 0.470 0.000 1.136 114 F CA -0.183 58.096 58.000 0.464 0.000 1.298 114 F CB 0.673 39.989 39.000 0.526 0.000 1.145 114 F HN 0.369 nan 8.300 nan 0.000 0.593 115 Q N 2.014 122.190 119.800 0.626 0.000 2.323 115 Q HA 0.466 4.806 4.340 0.000 0.000 0.271 115 Q C -1.159 175.029 176.000 0.313 0.000 1.048 115 Q CA -0.574 55.525 55.803 0.493 0.000 0.792 115 Q CB 1.548 30.557 28.738 0.453 0.000 1.280 115 Q HN 0.316 nan 8.270 nan 0.000 0.441 116 I N 4.959 125.612 120.570 0.137 0.000 2.529 116 I HA 0.073 4.243 4.170 0.000 0.000 0.284 116 I C 0.915 177.051 176.117 0.033 0.000 1.082 116 I CA 0.553 61.822 61.300 -0.052 0.000 1.406 116 I CB 0.626 38.510 38.000 -0.194 0.000 1.405 116 I HN 0.855 nan 8.210 nan 0.000 0.548 117 I N 2.535 123.070 120.570 -0.058 0.000 2.899 117 I HA 0.003 4.173 4.170 0.000 0.000 0.257 117 I C 0.477 176.574 176.117 -0.033 0.000 1.115 117 I CA 0.467 61.723 61.300 -0.074 0.000 1.451 117 I CB 0.204 38.038 38.000 -0.275 0.000 1.251 117 I HN 0.500 nan 8.210 nan 0.000 0.456 118 D N 1.484 121.855 120.400 -0.048 0.000 2.467 118 D HA 0.067 4.707 4.640 0.000 0.000 0.220 118 D C 0.762 177.048 176.300 -0.024 0.000 1.103 118 D CA 0.029 54.014 54.000 -0.024 0.000 0.886 118 D CB 0.738 41.525 40.800 -0.022 0.000 1.025 118 D HN 0.138 nan 8.370 nan 0.000 0.514 119 E N 2.375 122.566 120.200 -0.014 0.000 2.427 119 E HA -0.093 4.258 4.350 0.000 0.000 0.196 119 E C 1.002 177.594 176.600 -0.014 0.000 1.028 119 E CA 0.310 56.698 56.400 -0.020 0.000 0.864 119 E CB 0.524 30.225 29.700 0.001 0.000 0.813 119 E HN 0.592 nan 8.360 nan 0.000 0.514 120 E N 1.088 121.284 120.200 -0.006 0.000 2.047 120 E HA -0.124 4.226 4.350 0.000 0.000 0.191 120 E C 1.073 177.670 176.600 -0.004 0.000 0.987 120 E CA 1.053 57.451 56.400 -0.003 0.000 0.799 120 E CB 0.212 29.912 29.700 -0.001 0.000 0.752 120 E HN 0.376 nan 8.360 nan 0.000 0.449 121 E N -0.279 119.922 120.200 0.001 0.000 2.715 121 E HA 0.063 4.413 4.350 0.000 0.000 0.224 121 E C -0.084 176.537 176.600 0.035 0.000 0.962 121 E CA 0.009 56.416 56.400 0.013 0.000 1.145 121 E CB 1.282 30.992 29.700 0.016 0.000 1.083 121 E HN 0.085 nan 8.360 nan 0.000 0.506 122 T N -0.520 114.045 114.554 0.017 0.000 2.932 122 T HA 0.598 4.948 4.350 0.000 0.000 0.289 122 T C -0.340 174.295 174.700 -0.110 0.000 1.039 122 T CA -0.664 61.437 62.100 0.002 0.000 1.024 122 T CB 2.248 71.163 68.868 0.078 0.000 1.090 122 T HN 0.078 nan 8.240 nan 0.000 0.496 123 Q N 0.372 120.059 119.800 -0.189 0.000 2.687 123 Q HA 0.570 4.910 4.340 0.000 0.000 0.295 123 Q C -1.683 174.120 176.000 -0.328 0.000 0.920 123 Q CA -1.128 54.526 55.803 -0.249 0.000 0.766 123 Q CB 0.683 29.358 28.738 -0.105 0.000 1.467 123 Q HN 0.509 nan 8.270 nan 0.000 0.415 124 F N 1.219 121.156 119.950 -0.021 0.000 2.418 124 F HA 0.319 4.846 4.527 0.000 0.000 0.341 124 F C 0.821 176.582 175.800 -0.066 0.000 1.120 124 F CA -0.583 57.394 58.000 -0.038 0.000 1.232 124 F CB 0.845 39.828 39.000 -0.028 0.000 1.175 124 F HN 0.548 nan 8.300 nan 0.000 0.569 125 M N 2.510 122.186 119.600 0.126 0.000 2.217 125 M HA 0.060 4.540 4.480 0.000 0.000 0.352 125 M C 1.239 177.548 176.300 0.015 0.000 1.376 125 M CA -0.020 55.297 55.300 0.029 0.000 1.107 125 M CB 0.817 33.423 32.600 0.010 0.000 1.723 125 M HN 0.850 nan 8.290 nan 0.000 0.461 126 S N 3.353 119.063 115.700 0.016 0.000 2.423 126 S HA -0.084 4.386 4.470 0.000 0.000 0.231 126 S C 1.056 175.681 174.600 0.043 0.000 1.014 126 S CA 1.126 59.339 58.200 0.022 0.000 0.965 126 S CB -0.252 62.972 63.200 0.040 0.000 0.785 126 S HN 0.861 nan 8.310 nan 0.000 0.495 127 N N 0.275 119.011 118.700 0.059 0.000 2.467 127 N HA 0.114 4.854 4.740 0.000 0.000 0.184 127 N C -0.231 175.356 175.510 0.129 0.000 1.106 127 N CA 0.403 53.538 53.050 0.141 0.000 0.892 127 N CB 0.336 38.883 38.487 0.100 0.000 0.969 127 N HN 0.488 nan 8.380 nan 0.000 0.454 128 c N 1.061 119.633 118.600 -0.048 0.000 3.354 128 c HA 0.326 4.896 4.570 0.000 0.000 0.314 128 c C -2.052 171.914 174.090 -0.206 0.000 1.019 128 c CA -1.240 55.006 56.329 -0.138 0.000 1.293 128 c CB 0.469 42.952 42.510 -0.045 0.000 1.747 128 c HN 0.054 nan 8.230 nan 0.000 0.580 129 P HA -0.074 nan 4.420 nan 0.000 0.231 129 P C 1.288 178.438 177.300 -0.251 0.000 1.158 129 P CA 1.315 64.230 63.100 -0.309 0.000 0.763 129 P CB 0.003 31.415 31.700 -0.481 0.000 0.805 130 V N -4.782 115.011 119.914 -0.200 0.000 3.541 130 V HA 0.382 4.502 4.120 0.000 0.000 0.267 130 V C 0.932 177.173 176.094 0.245 0.000 1.213 130 V CA 0.135 62.415 62.300 -0.034 0.000 1.149 130 V CB -1.280 30.468 31.823 -0.126 0.000 0.822 130 V HN -0.029 nan 8.190 nan 0.000 0.462 131 A N 0.128 123.047 122.820 0.166 0.000 2.294 131 A HA 0.806 5.126 4.320 0.000 0.000 0.330 131 A C -0.446 177.232 177.584 0.157 0.000 1.133 131 A CA -0.505 51.639 52.037 0.178 0.000 0.836 131 A CB 1.708 20.780 19.000 0.120 0.000 1.190 131 A HN 0.265 nan 8.150 nan 0.000 0.492 132 V N 1.157 121.043 119.914 -0.047 0.000 2.555 132 V HA 0.708 4.828 4.120 0.000 0.000 0.302 132 V C 0.508 176.469 176.094 -0.222 0.000 1.038 132 V CA 0.165 62.386 62.300 -0.132 0.000 0.887 132 V CB 1.611 33.285 31.823 -0.250 0.000 0.991 132 V HN 1.251 nan 8.190 nan 0.000 0.434 133 T N 0.060 114.400 114.554 -0.356 0.000 2.831 133 T HA 0.593 4.943 4.350 0.000 0.000 0.287 133 T C -0.439 173.781 174.700 -0.801 0.000 1.070 133 T CA -0.759 60.888 62.100 -0.755 0.000 1.010 133 T CB 1.950 70.561 68.868 -0.428 0.000 1.264 133 T HN 0.734 nan 8.240 nan 0.000 0.532 134 E N 0.577 120.233 120.200 -0.906 0.000 2.392 134 E HA 0.207 4.557 4.350 0.000 0.000 0.259 134 E C 0.523 177.030 176.600 -0.154 0.000 1.108 134 E CA -0.083 56.149 56.400 -0.280 0.000 0.916 134 E CB 0.996 30.643 29.700 -0.089 0.000 0.989 134 E HN 0.775 nan 8.360 nan 0.000 0.432 135 S N 0.289 115.955 115.700 -0.057 0.000 2.511 135 S HA 0.099 4.569 4.470 0.000 0.000 0.214 135 S C 0.680 175.265 174.600 -0.026 0.000 0.997 135 S CA 0.280 58.452 58.200 -0.046 0.000 0.908 135 S CB -0.284 62.897 63.200 -0.032 0.000 0.803 135 S HN 0.767 nan 8.310 nan 0.000 0.504 136 T N -1.076 113.472 114.554 -0.010 0.000 2.883 136 T HA 0.597 4.947 4.350 0.000 0.000 0.296 136 T C -3.246 171.460 174.700 0.011 0.000 1.117 136 T CA -1.669 60.429 62.100 -0.003 0.000 1.006 136 T CB 1.863 70.730 68.868 -0.001 0.000 1.191 136 T HN -0.120 nan 8.240 nan 0.000 0.508 137 P HA 0.235 nan 4.420 nan 0.000 0.244 137 P C 0.129 177.445 177.300 0.027 0.000 1.632 137 P CA -0.542 62.576 63.100 0.031 0.000 0.944 137 P CB -0.085 31.631 31.700 0.026 0.000 1.569 138 R N 1.569 122.074 120.500 0.008 0.000 2.585 138 R HA 0.051 4.391 4.340 0.000 0.000 0.275 138 R C 0.219 176.496 176.300 -0.038 0.000 1.018 138 R CA -0.121 55.965 56.100 -0.023 0.000 1.072 138 R CB 0.408 30.689 30.300 -0.031 0.000 0.953 138 R HN 0.145 nan 8.270 nan 0.000 0.419 139 R N 3.790 124.240 120.500 -0.084 0.000 2.522 139 R HA 0.066 4.406 4.340 0.000 0.000 0.284 139 R C -0.078 176.121 176.300 -0.169 0.000 1.032 139 R CA 0.520 56.545 56.100 -0.126 0.000 1.049 139 R CB 0.512 30.576 30.300 -0.394 0.000 0.956 139 R HN 0.526 nan 8.270 nan 0.000 0.422 140 R N -0.034 120.311 120.500 -0.257 0.000 2.771 140 R HA 0.202 4.542 4.340 0.000 0.000 0.274 140 R C 0.513 176.530 176.300 -0.472 0.000 0.987 140 R CA -0.485 55.353 56.100 -0.437 0.000 0.908 140 R CB 2.010 31.836 30.300 -0.791 0.000 1.213 140 R HN 0.742 nan 8.270 nan 0.000 0.468 141 T N -2.143 112.257 114.554 -0.257 0.000 2.985 141 T HA 0.279 4.629 4.350 0.000 0.000 0.254 141 T C 0.548 175.308 174.700 0.099 0.000 1.021 141 T CA -0.146 61.923 62.100 -0.052 0.000 0.957 141 T CB 0.426 69.303 68.868 0.016 0.000 1.047 141 T HN 0.454 nan 8.240 nan 0.000 0.511 142 R N 0.524 121.034 120.500 0.015 0.000 2.604 142 R HA 0.583 4.923 4.340 0.000 0.000 0.261 142 R C -2.122 174.218 176.300 0.068 0.000 1.080 142 R CA -0.904 55.277 56.100 0.135 0.000 0.917 142 R CB 1.504 31.836 30.300 0.054 0.000 1.252 142 R HN 0.365 nan 8.270 nan 0.000 0.456 143 I N -0.972 119.632 120.570 0.055 0.000 2.969 143 I HA 0.562 4.732 4.170 0.000 0.000 0.307 143 I C -1.335 174.704 176.117 -0.130 0.000 1.149 143 I CA -0.585 60.657 61.300 -0.096 0.000 1.008 143 I CB 2.532 40.350 38.000 -0.303 0.000 1.232 143 I HN 0.570 nan 8.210 nan 0.000 0.435 144 Q N 2.805 122.530 119.800 -0.125 0.000 2.379 144 Q HA 0.826 5.166 4.340 0.000 0.000 0.278 144 Q C -1.170 174.737 176.000 -0.155 0.000 1.068 144 Q CA -1.101 54.625 55.803 -0.129 0.000 0.816 144 Q CB 3.327 31.983 28.738 -0.137 0.000 1.387 144 Q HN 0.791 nan 8.270 nan 0.000 0.413 145 V N -2.300 117.544 119.914 -0.117 0.000 3.158 145 V HA 0.714 4.834 4.120 0.000 0.000 0.311 145 V C -1.287 174.752 176.094 -0.092 0.000 1.181 145 V CA -0.893 61.354 62.300 -0.090 0.000 1.054 145 V CB 1.446 33.335 31.823 0.111 0.000 1.085 145 V HN 0.591 nan 8.190 nan 0.000 0.446 146 F N 0.568 120.683 119.950 0.275 0.000 2.432 146 F HA 0.727 5.255 4.527 0.000 0.000 0.329 146 F C -0.458 175.613 175.800 0.451 0.000 1.076 146 F CA -0.562 57.617 58.000 0.300 0.000 1.018 146 F CB 1.640 40.749 39.000 0.182 0.000 1.201 146 F HN 0.816 nan 8.300 nan 0.000 0.489 147 W N 4.774 126.304 121.300 0.382 0.000 2.756 147 W HA 0.684 5.344 4.660 0.000 0.000 0.333 147 W C -1.894 174.690 176.519 0.108 0.000 1.025 147 W CA -1.013 56.392 57.345 0.101 0.000 1.246 147 W CB 0.927 30.336 29.460 -0.084 0.000 1.358 147 W HN 0.344 nan 8.180 nan 0.000 0.444 148 I N 6.462 126.724 120.570 -0.514 0.000 2.325 148 I HA 0.378 4.548 4.170 0.000 0.000 0.291 148 I C 1.012 176.481 176.117 -1.081 0.000 1.019 148 I CA -0.629 60.346 61.300 -0.541 0.000 1.302 148 I CB 0.849 38.657 38.000 -0.320 0.000 1.401 148 I HN 0.613 nan 8.210 nan 0.000 0.485 149 A N 9.796 132.109 122.820 -0.846 0.000 2.445 149 A HA 0.407 4.727 4.320 0.000 0.000 0.242 149 A C -2.191 175.008 177.584 -0.642 0.000 1.075 149 A CA -0.895 50.510 52.037 -1.054 0.000 0.777 149 A CB -0.380 18.473 19.000 -0.244 0.000 1.013 149 A HN 0.476 nan 8.150 nan 0.000 0.493 150 P HA 0.332 nan 4.420 nan 0.000 0.276 150 P C -2.759 174.511 177.300 -0.051 0.000 1.261 150 P CA -1.628 61.306 63.100 -0.277 0.000 0.800 150 P CB -0.300 31.276 31.700 -0.208 0.000 1.066 151 P HA 0.031 nan 4.420 nan 0.000 0.269 151 P C -0.169 177.197 177.300 0.110 0.000 1.217 151 P CA 0.206 63.330 63.100 0.040 0.000 0.783 151 P CB -0.102 31.605 31.700 0.013 0.000 0.898 152 A N 1.762 124.636 122.820 0.091 0.000 2.587 152 A HA 0.351 4.671 4.320 0.000 0.000 0.233 152 A C 1.559 179.188 177.584 0.075 0.000 1.049 152 A CA 1.029 53.115 52.037 0.082 0.000 0.754 152 A CB -1.527 17.495 19.000 0.037 0.000 0.977 152 A HN 0.900 nan 8.150 nan 0.000 0.509 153 G N 1.245 110.092 108.800 0.077 0.000 2.213 153 G HA2 -0.269 3.691 3.960 0.000 0.000 0.236 153 G HA3 -0.269 3.691 3.960 0.000 0.000 0.236 153 G C 1.013 175.969 174.900 0.094 0.000 0.991 153 G CA 0.970 46.109 45.100 0.065 0.000 0.629 153 G HN 1.122 nan 8.290 nan 0.000 0.517 154 T N 0.715 115.358 114.554 0.148 0.000 2.833 154 T HA 0.360 4.710 4.350 0.000 0.000 0.269 154 T C 1.968 176.772 174.700 0.172 0.000 1.054 154 T CA 2.390 64.584 62.100 0.156 0.000 1.135 154 T CB -0.466 68.500 68.868 0.163 0.000 0.869 154 T HN 2.278 nan 8.240 nan 0.000 0.466 155 G N -0.213 108.716 108.800 0.215 0.000 2.660 155 G HA2 -0.198 3.762 3.960 0.000 0.000 0.247 155 G HA3 -0.198 3.762 3.960 0.000 0.000 0.247 155 G C -0.137 174.913 174.900 0.250 0.000 1.328 155 G CA -0.739 44.461 45.100 0.167 0.000 0.884 155 G HN 0.523 nan 8.290 nan 0.000 0.531 156 c N -0.451 118.252 118.600 0.171 0.000 2.662 156 c HA 0.530 5.100 4.570 0.000 0.000 0.420 156 c C 1.176 175.364 174.090 0.164 0.000 1.314 156 c CA -0.091 56.348 56.329 0.183 0.000 1.963 156 c CB 0.031 42.595 42.510 0.091 0.000 2.686 156 c HN 0.723 nan 8.230 nan 0.000 0.609 157 V N 4.867 124.882 119.914 0.169 0.000 2.628 157 V HA 0.525 4.645 4.120 0.000 0.000 0.306 157 V C -0.210 175.837 176.094 -0.079 0.000 1.045 157 V CA -0.439 61.880 62.300 0.031 0.000 0.905 157 V CB 1.739 33.572 31.823 0.018 0.000 0.997 157 V HN 0.596 nan 8.190 nan 0.000 0.436 158 I N 4.997 125.491 120.570 -0.127 0.000 2.382 158 I HA 0.397 4.567 4.170 0.000 0.000 0.286 158 I C -0.529 175.457 176.117 -0.220 0.000 1.002 158 I CA -0.717 60.492 61.300 -0.152 0.000 1.135 158 I CB 1.317 39.252 38.000 -0.107 0.000 1.288 158 I HN 0.346 nan 8.210 nan 0.000 0.448 159 L N 7.393 128.456 121.223 -0.266 0.000 2.305 159 L HA 0.391 4.731 4.340 0.000 0.000 0.281 159 L C 0.358 177.156 176.870 -0.119 0.000 1.085 159 L CA 0.287 54.975 54.840 -0.253 0.000 0.813 159 L CB 0.361 42.212 42.059 -0.347 0.000 1.157 159 L HN 0.439 nan 8.230 nan 0.000 0.436 160 K N 2.622 122.985 120.400 -0.063 0.000 2.468 160 K HA 0.858 5.178 4.320 0.000 0.000 0.252 160 K C -1.200 175.512 176.600 0.186 0.000 0.932 160 K CA -0.789 55.519 56.287 0.035 0.000 0.794 160 K CB 2.517 34.993 32.500 -0.040 0.000 1.241 160 K HN 0.606 nan 8.250 nan 0.000 0.428 161 A N 1.077 124.032 122.820 0.225 0.000 2.356 161 A HA 0.718 5.038 4.320 0.000 0.000 0.323 161 A C -0.935 176.719 177.584 0.117 0.000 1.119 161 A CA -0.637 51.529 52.037 0.215 0.000 0.790 161 A CB 1.827 20.834 19.000 0.011 0.000 1.273 161 A HN 0.508 nan 8.150 nan 0.000 0.452 162 S N 0.495 116.137 115.700 -0.096 0.000 2.536 162 S HA 0.602 5.072 4.470 0.000 0.000 0.287 162 S C -0.542 173.890 174.600 -0.279 0.000 1.101 162 S CA -0.384 57.597 58.200 -0.365 0.000 0.950 162 S CB 0.964 63.623 63.200 -0.901 0.000 1.056 162 S HN 0.558 nan 8.310 nan 0.000 0.481 163 I N 4.000 124.384 120.570 -0.310 0.000 4.082 163 I HA 0.238 4.408 4.170 0.000 0.000 0.337 163 I C 0.118 176.081 176.117 -0.257 0.000 1.352 163 I CA 0.177 61.261 61.300 -0.360 0.000 1.097 163 I CB 1.040 38.630 38.000 -0.684 0.000 1.048 163 I HN 0.623 nan 8.210 nan 0.000 0.393 164 V N 0.514 120.293 119.914 -0.224 0.000 2.385 164 V HA 0.461 4.581 4.120 0.000 0.000 0.269 164 V C -0.131 175.882 176.094 -0.135 0.000 1.043 164 V CA -0.443 61.763 62.300 -0.157 0.000 0.906 164 V CB 0.928 32.672 31.823 -0.132 0.000 0.995 164 V HN 0.071 nan 8.190 nan 0.000 0.467 165 Q N 5.265 125.009 119.800 -0.093 0.000 2.509 165 Q HA 0.523 4.863 4.340 0.000 0.000 0.230 165 Q C -0.512 175.458 176.000 -0.049 0.000 1.089 165 Q CA 0.135 55.894 55.803 -0.073 0.000 0.901 165 Q CB 1.280 29.989 28.738 -0.048 0.000 1.208 165 Q HN 0.840 nan 8.270 nan 0.000 0.529 166 K N 0.366 120.737 120.400 -0.047 0.000 2.409 166 K HA 0.413 4.733 4.320 0.000 0.000 0.252 166 K C 0.744 177.331 176.600 -0.023 0.000 1.036 166 K CA -0.883 55.393 56.287 -0.018 0.000 0.871 166 K CB 2.103 34.613 32.500 0.016 0.000 1.374 166 K HN 0.190 nan 8.250 nan 0.000 0.459 167 R N 0.486 120.981 120.500 -0.008 0.000 2.081 167 R HA -0.029 4.311 4.340 0.000 0.000 0.235 167 R C 0.432 176.713 176.300 -0.032 0.000 1.131 167 R CA 1.329 57.421 56.100 -0.013 0.000 0.960 167 R CB 0.149 30.448 30.300 -0.001 0.000 0.856 167 R HN 0.367 nan 8.270 nan 0.000 0.436 168 I N 2.541 123.088 120.570 -0.038 0.000 2.359 168 I HA 0.222 4.392 4.170 0.000 0.000 0.294 168 I C -0.105 175.895 176.117 -0.196 0.000 0.987 168 I CA -0.769 60.447 61.300 -0.142 0.000 1.225 168 I CB 1.601 39.491 38.000 -0.184 0.000 1.366 168 I HN 0.082 nan 8.210 nan 0.000 0.466 169 I N 7.139 127.558 120.570 -0.252 0.000 2.307 169 I HA 0.257 4.427 4.170 0.000 0.000 0.289 169 I C -0.598 175.329 176.117 -0.315 0.000 1.021 169 I CA -0.544 60.608 61.300 -0.246 0.000 1.224 169 I CB 0.237 38.135 38.000 -0.170 0.000 1.376 169 I HN 0.374 nan 8.210 nan 0.000 0.470 170 Y N 5.808 126.013 120.300 -0.158 0.000 2.342 170 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 170 Y C -0.142 175.651 175.900 -0.178 0.000 1.067 170 Y CA -0.323 57.748 58.100 -0.049 0.000 1.128 170 Y CB 1.486 39.921 38.460 -0.042 0.000 1.200 170 Y HN 0.318 nan 8.280 nan 0.000 0.464 171 F N 1.485 121.504 119.950 0.116 0.000 2.522 171 F HA 0.407 4.934 4.527 0.001 0.000 0.324 171 F C -0.127 175.705 175.800 0.054 0.000 1.077 171 F CA -1.175 56.856 58.000 0.052 0.000 0.944 171 F CB 1.448 40.456 39.000 0.013 0.000 1.175 171 F HN 0.290 nan 8.300 nan 0.000 0.468 172 Q N 1.779 121.699 119.800 0.199 0.000 2.259 172 Q HA 0.132 4.472 4.340 0.000 0.000 0.249 172 Q C 0.228 176.296 176.000 0.114 0.000 0.914 172 Q CA -0.138 55.739 55.803 0.124 0.000 0.904 172 Q CB 1.266 30.056 28.738 0.086 0.000 1.213 172 Q HN 0.616 nan 8.270 nan 0.000 0.428 173 D N 1.327 121.774 120.400 0.078 0.000 2.144 173 D HA -0.135 4.505 4.640 0.000 0.000 0.199 173 D C 0.148 176.468 176.300 0.033 0.000 0.984 173 D CA 1.402 55.431 54.000 0.047 0.000 0.834 173 D CB 0.500 41.320 40.800 0.035 0.000 0.955 173 D HN 0.594 nan 8.370 nan 0.000 0.465 174 E N -1.693 118.530 120.200 0.039 0.000 2.445 174 E HA 0.666 5.016 4.350 0.000 0.000 0.273 174 E C 0.353 176.979 176.600 0.044 0.000 0.961 174 E CA -1.031 55.387 56.400 0.029 0.000 0.807 174 E CB 1.494 31.205 29.700 0.018 0.000 1.362 174 E HN 0.030 nan 8.360 nan 0.000 0.453 175 G N -0.097 108.721 108.800 0.030 0.000 2.409 175 G HA2 -0.092 3.868 3.960 0.000 0.000 0.421 175 G HA3 -0.092 3.868 3.960 0.000 0.000 0.421 175 G C 0.542 175.454 174.900 0.020 0.000 1.259 175 G CA -0.047 45.075 45.100 0.036 0.000 1.011 175 G HN 1.116 nan 8.290 nan 0.000 0.497 176 S N -0.846 114.864 115.700 0.017 0.000 2.474 176 S HA 0.082 4.552 4.470 0.000 0.000 0.235 176 S C 1.949 176.559 174.600 0.015 0.000 0.997 176 S CA 1.583 59.784 58.200 0.002 0.000 0.949 176 S CB -0.113 63.079 63.200 -0.013 0.000 0.766 176 S HN 0.810 nan 8.310 nan 0.000 0.517 177 L N 2.110 123.354 121.223 0.035 0.000 2.741 177 L HA 0.288 4.628 4.340 0.000 0.000 0.237 177 L C 0.573 177.460 176.870 0.028 0.000 1.178 177 L CA -0.047 54.810 54.840 0.028 0.000 0.973 177 L CB -0.028 42.053 42.059 0.036 0.000 1.255 177 L HN 0.473 nan 8.230 nan 0.000 0.498 178 T N -2.965 111.595 114.554 0.010 0.000 2.909 178 T HA 0.574 4.924 4.350 0.000 0.000 0.299 178 T C -0.667 174.007 174.700 -0.043 0.000 1.073 178 T CA -0.874 61.220 62.100 -0.011 0.000 0.999 178 T CB 2.771 71.640 68.868 0.001 0.000 1.098 178 T HN -0.200 nan 8.240 nan 0.000 0.477 179 K N 2.011 122.363 120.400 -0.080 0.000 2.507 179 K HA 0.412 4.732 4.320 0.000 0.000 0.251 179 K C -0.953 175.567 176.600 -0.133 0.000 0.943 179 K CA -0.688 55.538 56.287 -0.102 0.000 0.794 179 K CB 2.852 35.284 32.500 -0.113 0.000 1.188 179 K HN 0.814 nan 8.250 nan 0.000 0.428 180 K N 3.716 124.047 120.400 -0.114 0.000 2.201 180 K HA 0.452 4.772 4.320 0.000 0.000 0.278 180 K C -0.916 175.613 176.600 -0.119 0.000 1.027 180 K CA -0.430 55.792 56.287 -0.108 0.000 0.909 180 K CB 0.621 33.071 32.500 -0.083 0.000 1.062 180 K HN 0.506 nan 8.250 nan 0.000 0.465 181 L N 4.916 126.100 121.223 -0.065 0.000 2.409 181 L HA 0.434 4.774 4.340 0.000 0.000 0.272 181 L C -0.919 176.072 176.870 0.201 0.000 0.980 181 L CA -1.022 53.831 54.840 0.021 0.000 0.826 181 L CB 1.858 43.957 42.059 0.067 0.000 1.268 181 L HN 0.790 nan 8.230 nan 0.000 0.407 182 c N 0.697 119.348 118.600 0.086 0.000 2.407 182 c HA 0.360 4.931 4.570 0.000 0.000 0.366 182 c C 0.407 174.446 174.090 -0.086 0.000 1.213 182 c CA -0.904 55.497 56.329 0.121 0.000 2.011 182 c CB 1.383 43.987 42.510 0.157 0.000 2.306 182 c HN 0.694 nan 8.230 nan 0.000 0.527 183 E N 0.631 120.625 120.200 -0.343 0.000 2.415 183 E HA -0.019 4.331 4.350 0.000 0.000 0.263 183 E C -0.167 176.291 176.600 -0.236 0.000 0.995 183 E CA 0.312 56.399 56.400 -0.522 0.000 0.915 183 E CB 0.377 29.872 29.700 -0.341 0.000 0.951 183 E HN 0.517 nan 8.360 nan 0.000 0.449 184 Q N 3.373 122.993 119.800 -0.300 0.000 3.159 184 Q HA -0.019 4.321 4.340 0.000 0.000 0.280 184 Q C -0.985 174.713 176.000 -0.503 0.000 1.403 184 Q CA 0.383 55.885 55.803 -0.502 0.000 0.957 184 Q CB 0.014 28.629 28.738 -0.205 0.000 1.729 184 Q HN 0.367 nan 8.270 nan 0.000 0.551 185 D N 0.000 120.090 120.400 -0.516 0.000 6.856 185 D HA 0.000 4.640 4.640 0.000 0.000 0.175 185 D CA 0.000 53.826 54.000 -0.290 0.000 0.868 185 D CB 0.000 40.691 40.800 -0.181 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683